2-ethyl-8-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 780228
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CC)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2ccccc2c2n[nH]cn2)CCC1=O
• InChI: InChI=1S/C20H25N5O2/c1-2-24-12-20(10-8-17(24)26)9-5-11-25(13-20)19(27)16-7-4-3-6-15(16)18-21-14-22-23-18/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,21,22,23)
• InChIKey: UHBFUNPHDAQQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.823783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.675348
• LogD (pH = 7.4): 1.6598252
• Log P: 1.67559
• 摩尔折射率: 114.9591 cm^3
• 极化性: 39.380257 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.39
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3